Journal of Physical Chemistry A

Journal of Physical Chemistry A, Vol.111, No.1 Entire volume, number list

ISSN: 1089-5639 (Print)

In this Issue (24 articles)

1 - 1	New journals for a new year Schatz GC
2 - 5	Solvation of H3O+ by phenol: Hydrogen bonding vs pi complexation Parthasarathi R, Subramanian V, Sathyamurthy N, Leszczynski J
6 - 8	Molecular constants of aluminum monohalides: Caveats for computations of simple inorganic molecules Hargittai M, Varga Z
9 - 15	Heavy ion radiolysis of liquid pyridine Enomoto K, LaVerne JA, Araos MS
16 - 26	Dissociation dynamics of sequential ionic reactions: Heats of formation of tri-, di-, and monoethylphosphine Kercher JP, Gengeliczki Z, Sztaray B, Baer T
27 - 33	The role of the beta-ionone ring in the photochemical reaction of rhodopsin Send R, Sundholm D
34 - 41	Probing the structure and bonding in Al6N- and Al6N by photoelectron spectroscopy and ab initio calculations Averkiev BB, Boldyrev AI, Li X, Wang LS
42 - 49	Electronic and geometric stabilities of clusters with transition metal encapsulated by silicon Koyasu K, Atobe J, Akutsu M, Mitsui M, Nakajima A
50 - 58	Ground and excited state resonance raman spectra of an azacrown-substituted [(bpy)Re(CO)(3)L](+) complex: Characterization of excited states, determination of structure and bonding, and observation of metal cation release from the azacrown Lewis JD, Clark IP, Moore JN
59 - 63	High-pressure vibrational spectroscopy of energetic materials: Hexahydro-1,3,5-trinitro-1,3,5-triazine Ciezak JA, Jenkins TA, Liu ZX, Hemley RJ
64 - 70	Matrix isolation infrared spectroscopic and theoretical study of noble gas coordinated rhodium-dioxygen complexes Yang R, Gong Y, Zhou H, Zhou MF
71 - 78	Ionization of aromatic sulfides in nonpolar media: Free vs reaction-controlled electron transfer Karakostas N, Naumov S, Brede O
79 - 88	Reaction of O-2 with the hydrogen atom in water up to 350 degrees C Janik I, Bartels DM, Marin TW, Jonah CD
89 - 104	Experimental and theoretical studies of the reaction of the OH radical with alkyl sulfides: 1. Direct observations of the formation of the OH-DMS adduct-pressure dependence of the forward rate of addition and development of a predictive expression at low temperature Williams MB, Campuzano-Jost P, Cossairt BM, Hynes AJ, Pounds AJ
105 - 112	Charge localization in stacked radical cation DNA base pairs and the benzene dimer studied by self-interaction corrected density-functional theory Mantz YA, Gervasio FL, Laino T, Parrinello M
113 - 126	Theoretical prediction of the heats of formation of C2H5O center dot radicals derived from ethanol and of the kinetics of beta-C-C scission in the ethoxy radical Matus MH, Nguyen MT, Dixon DA
127 - 135	Excited-state proton transfer in 7-hydroxy-4-methylcoumarin along a hydrogen-bonded water wire Georgieva I, Trendafilova N, Aquino AJA, Lischka H
136 - 149	Description of carbo-oxocarbons and assessment of exchange-correlation functionals for the DFT description of carbo-mers Lepetit C, Chermette H, Gicquel M, Heully JL, Chauvin R
150 - 158	Crystal and molecular structure of 4,6-bis(nitroimino)-1,3,5-triazinan-2-one: Theoretical and x-ray studies Simoes PN, Pedroso LM, Beja AMM, Silva MR, MacLean E, Portugal AA
159 - 166	Structural and electronic properties of hetero-transition-metal keggin anions: A DFT study of alpha/beta-[XW12O40](n-) (X = Cr-VI, V-V, Ti-IV, Fe-III, Co-III, Ni-III, Co-II, and Zn-II) relative stability Zhang FQ, Zhang XM, Wu HS, Jiao HJ
167 - 169	Theoretical study on the motion of a La atom inside a C-82 cage Jin P, Hao C, Li SM, Mi WH, Sun ZC, Zhang JF, Hou QF
170 - 175	How the shape of the NH2 group depends on the substituent effect and H-bond formation in derivatives of aniline Szatylowicz H, Krygowski TM, Hobza P
176 - 181	Designing molecules with optimal properties using the linear combination of atomic potentials approach in an AM1 semiempirical framework Keinan S, Hu XQ, Beratan DN, Yang WT
182 - 192	Nuclear magnetic resonance chemical shifts and quadrupole couplings for different hydrogen-bonding cases occurring in liquid water: A computational study Pennanen TS, Lantto P, Sillanpaa AJ, Vaara J